3-(4-methoxyphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 323792
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-29-19-9-7-16(8-10-19)20-13-21(26-25-20)22(28)24-18-6-4-12-27(15-18)14-17-5-2-3-11-23-17/h2-3,5,7-11,13,18H,4,6,12,14-15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: OHPAUBFIHCFNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1525668
• LogD (pH = 7.4): 2.1609583
• Log P: 2.2196333
• Molar Refractivity: 111.9892 cm^3
• Polarizability: 43.983997 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.45
• LOG S: -4.31
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5